Task 38608466

Name hif2a_A11_A37_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND0067_1
Workunit 31561769
Created 14 Apr 2026, 16:25:28 UTC
Sent 14 Apr 2026, 16:25:41 UTC
Report deadline 19 Apr 2026, 16:25:41 UTC
Received 14 Apr 2026, 20:32:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640923
Run time 2 hours 45 min 50 sec
CPU time 2 hours 39 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,350.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.43 MB
Peak swap size 6.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:46:10 (1760): wrapper (7.9.26016): starting
10:46:10 (1760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
10:46:11 (1760): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:11 (1760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:31:41 (1760): C:/Windows/system32/cmd.exe exited; CPU time 9543.328125
13:31:41 (1760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 124928309 bytes.
Dumping objects ->
{3835236} normal block at 0x000001B5383A4780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001B5383A49B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001B5383A4A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001B5383A4940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001B5383A4E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001B539F14F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x000001B53839CF00, 8 bytes long.
 Data: <  78&#181;   > 00 00 37 38 B5 01 00 00 
{3833945} normal block at 0x000001B53839CC80, 8 bytes long.
 Data: < &#212;88&#181;   > 00 D4 38 38 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B538390570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B538391FA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001B5383A5570, 16 bytes long.
 Data: <xf:8&#181;           > 78 66 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B5383A5AC0, 16 bytes long.
 Data: <Pf:8&#181;           > 50 66 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B5383A0440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001B5383A5700, 16 bytes long.
 Data: <(f:8&#181;           > 28 66 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B5383A5BB0, 16 bytes long.
 Data: < f:8&#181;           > 00 66 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B5383A5DE0, 16 bytes long.
 Data: <&#216;e:8&#181;           > D8 65 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B5383A5A20, 16 bytes long.
 Data: <&#176;e:8&#181;           > B0 65 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B5383A4D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001B5383A5480, 16 bytes long.
 Data: <8 98&#181;           > 38 04 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B5383A0C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001B5383A5ED0, 16 bytes long.
 Data: <  98&#181;           > 10 04 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B5383A6100, 16 bytes long.
 Data: <&#232; 98&#181;           > E8 03 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B5383A5660, 16 bytes long.
 Data: <&#192; 98&#181;           > C0 03 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B5383A60B0, 16 bytes long.
 Data: <  98&#181;           > 98 03 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B5383A5C50, 16 bytes long.
 Data: <p 98&#181;           > 70 03 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B5383A5D90, 16 bytes long.
 Data: <H 98&#181;           > 48 03 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B5383A11C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001B5383A5F20, 16 bytes long.
 Data: <  98&#181;           > 20 03 39 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B538390320, 320 bytes long.
 Data: < _:8&#181;   &#192; :8&#181;   > 20 5F 3A 38 B5 01 00 00 C0 11 3A 38 B5 01 00 00 
{268} normal block at 0x000001B5383A5B60, 16 bytes long.
 Data: < e:8&#181;           > 90 65 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B5383A5430, 16 bytes long.
 Data: <he:8&#181;           > 68 65 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B5383A07A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001B5383A5D40, 16 bytes long.
 Data: <@e:8&#181;           > 40 65 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B5383A04A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001B5383A5840, 16 bytes long.
 Data: < d:8&#181;           > 88 64 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5383A5C00, 16 bytes long.
 Data: <`d:8&#181;           > 60 64 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B5383A5FC0, 16 bytes long.
 Data: <8d:8&#181;           > 38 64 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B5383A5A70, 16 bytes long.
 Data: < d:8&#181;           > 10 64 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B5383A6060, 16 bytes long.
 Data: <&#232;c:8&#181;           > E8 63 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B5383A57A0, 16 bytes long.
 Data: <&#192;c:8&#181;           > C0 63 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B5383A5F70, 16 bytes long.
 Data: <&#240;G:8&#181;           > F0 47 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B5383A47F0, 40 bytes long.
 Data: <p_:8&#181;   @O&#241;9&#181;   > 70 5F 3A 38 B5 01 00 00 40 4F F1 39 B5 01 00 00 
{254} normal block at 0x000001B5383A6150, 16 bytes long.
 Data: <&#160;c:8&#181;           > A0 63 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B5383A54D0, 16 bytes long.
 Data: <xc:8&#181;           > 78 63 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B5383A0DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001B5383A5B10, 16 bytes long.
 Data: <Pc:8&#181;           > 50 63 3A 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B5383A6350, 992 bytes long.
 Data: < [:8&#181;   &#160; :8&#181;   > 10 5B 3A 38 B5 01 00 00 A0 0D 3A 38 B5 01 00 00 
{86} normal block at 0x000001B5383A08C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001B53839DA40, 16 bytes long.
 Data: <0&#217;88&#181;           > 30 D9 38 38 B5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B53838D930, 40 bytes long.
 Data: <@&#218;98&#181;   &#192; :8&#181;   > 40 DA 39 38 B5 01 00 00 C0 08 3A 38 B5 01 00 00 
{63} normal block at 0x000001B53839CEB0, 16 bytes long.
 Data: < &#234;7c&#246;           > 80 EA 37 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B53839DA90, 16 bytes long.
 Data: <@&#233;7c&#246;           > 40 E9 37 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B53839D9F0, 16 bytes long.
 Data: <&#248;W4c&#246;           > F8 57 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B53839D810, 16 bytes long.
 Data: <&#216;W4c&#246;           > D8 57 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B53839D590, 16 bytes long.
 Data: <P 4c&#246;           > 50 04 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B53839D2C0, 16 bytes long.
 Data: <0 4c&#246;           > 30 04 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B53839D720, 16 bytes long.
 Data: <&#224; 4c&#246;           > E0 02 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B53839CE10, 16 bytes long.
 Data: <  4c&#246;           > 10 04 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B53839D9A0, 16 bytes long.
 Data: <p 4c&#246;           > 70 04 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B53839CDC0, 16 bytes long.
 Data: < &#192;2c&#246;           > 18 C0 32 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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